Computational Multinuclear NMR of Platinum Complexes: A Relativistic Four-Component Study.

The structures of 16 derivatives of cisplatin and transplatin were optimized at the DFT/dyall.ae2z levels, and their 1H, 15N, and 195Pt NMR chemical shifts were evaluated within the nonrelativistic and four-component relativistic approaches. Reliable correlations of calculated NMR chemical shifts with available experimental data were achieved by taking into account relativistic effects, solvent effects, and vibrational corrections.